Detailed information for compound 425749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.433 | Formula: C20H28O5
  • H donors: 3 H acceptors: 5 LogP: 0.87 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@H]([C@@H]([C@H]1O)O)C(=C)C3=O)C
  • InChi: 1S/C20H28O5/c1-10-11-7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(22)20(13,16(10)24)17(25)15(11)23/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15-,17+,18+,19+,20-/m0/s1
  • InChiKey: NAJAPJJKLLFJJT-JFJWUTIJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0048 0.0343 0.0601
Treponema pallidum ATP-dependent RNA helicase 0.0048 0.0343 0.5
Echinococcus granulosus furin 0.0142 0.5377 1
Schistosoma mansoni integrin alpha 0.0148 0.5704 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2147 0.2147
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0048 0.0343 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0142 0.5377 0.9426
Brugia malayi proprotein convertase 2 0.0089 0.255 0.4471
Brugia malayi endoprotease bli-4 precursor 0.0142 0.5377 0.9426
Echinococcus granulosus eukaryotic initiation factor 4A 0.0048 0.0343 0.0637
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0048 0.0343 0.0877
Brugia malayi Integrin alpha pat-2 precursor 0.0148 0.5704 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0048 0.0343 0.1431
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0048 0.0343 1
Echinococcus multilocularis 0.0115 0.3906 1
Echinococcus multilocularis integrin alpha 3 0.0114 0.3852 0.9864
Loa Loa (eye worm) hypothetical protein 0.0112 0.3772 0.3772
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.3772 0.6612
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0086 0.2393 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0048 0.0343 0.0877
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0048 0.0343 0.5738
Loa Loa (eye worm) hypothetical protein 0.0142 0.5377 0.5377
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0048 0.0343 0.1431
Echinococcus multilocularis integrin alpha ps 0.0066 0.1327 0.3398
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0048 0.0343 1
Loa Loa (eye worm) endoprotease bli-4 0.0142 0.5377 0.5377
Brugia malayi eukaryotic initiation factor 4A 0.0048 0.0343 0.0601
Echinococcus multilocularis integrin alpha ps 0.0066 0.1327 0.3398
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0048 0.0343 0.0637
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0048 0.0343 0.1431
Schistosoma mansoni integrin alpha-ps 0.0066 0.1327 0.2327
Loa Loa (eye worm) hypothetical protein 0.0048 0.0343 0.0343
Echinococcus granulosus integrin alpha 3 0.0114 0.3852 0.7165
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0086 0.2393 0.6128
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0048 0.0343 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0048 0.0343 0.0601
Echinococcus multilocularis neuroendocrine convertase 2 0.0089 0.255 0.653
Echinococcus granulosus integrin alpha ps 0.0066 0.1327 0.2468
Plasmodium vivax RNA helicase-1, putative 0.0048 0.0343 0.5
Giardia lamblia High cysteine membrane protein Group 2 0.0053 0.0597 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0048 0.0343 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0086 0.2393 0.4451
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0048 0.0343 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0089 0.255 0.4471
Brugia malayi celfurPC protein 0.0115 0.3906 0.6847
Echinococcus granulosus neuroendocrine convertase 2 0.0089 0.255 0.4743
Leishmania major eukaryotic initiation factor 4a, putative 0.0048 0.0343 1
Schistosoma mansoni furin-1 (S08 family) 0.0062 0.1079 0.1892
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0086 0.2393 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0048 0.0343 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0754 0.0754
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0048 0.0343 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3999 0.3999
Leishmania major eukaryotic initiation factor 4a, putative 0.0048 0.0343 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.9 uM Cytotoxicity against human HT29 cells after 72 hrs by SRB assay ChEMBL. 17497809
IC50 (functional) = 7.9 uM Cytotoxicity against human HT29 cells after 72 hrs by SRB assay ChEMBL. 17497809
IC50 (functional) = 8.3 uM Cytotoxicity against human A549 cells after 72 hrs by SRB assay ChEMBL. 17497809
IC50 (functional) = 8.3 uM Cytotoxicity against human A549 cells after 72 hrs by SRB assay ChEMBL. 17497809
IC50 (functional) = 13.6 uM Cytotoxicity against human K562 cells after 72 hrs by SRB assay ChEMBL. 17497809
IC50 (functional) = 13.6 uM Cytotoxicity against human K562 cells after 72 hrs by SRB assay ChEMBL. 17497809

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17497809

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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